What file formats does the Pymatgen skill support?

It supports over 100 scientific file formats, including CIF, POSCAR, XYZ, and specific outputs from computational codes like VASP, Gaussian, and Quantum ESPRESSO.

Can I access the Materials Project database with this skill?

Yes, it provides full integration with the Materials Project API (MPRester), allowing you to search for materials and retrieve structures or thermodynamic data programmatically.

Does it handle symmetry analysis for crystals?

Yes, the skill utilizes the SpacegroupAnalyzer to identify space groups, crystal systems, and transform structures between primitive and conventional cells.

How does this skill assist with VASP calculations?

It can automatically generate standard VASP input sets (INCAR, KPOINTS, POTCAR) for relaxations, static runs, and band structure calculations based on best-practice parameters.

Pymatgen Materials Genomics

Name: Pymatgen Materials Genomics
Author: Microck

byMicrock

•

Ciencia de Datos y ML

Enables comprehensive materials analysis, crystal structure manipulation, and Materials Project database integration for computational materials science.

Acerca de

Pymatgen (Python Materials Genomics) is a robust open-source library for materials analysis that powers the Materials Project. This skill allows Claude to create, manipulate, and analyze complex crystal structures and molecules, compute thermodynamic properties like phase diagrams, and analyze electronic structures including band gaps and Density of States (DOS). It simplifies scientific workflows by supporting over 100 file formats and provides programmatic access to the Materials Project's vast database, making it an essential tool for high-throughput computational research and automated material discovery.

Características Principales

Advanced symmetry analysis, space group identification, and coordinate environment mapping
Thermodynamic stability analysis and phase diagram construction
81 GitHub stars
Comprehensive crystal structure and molecular manipulation and transformation
Seamless conversion between 100+ materials science file formats like CIF and POSCAR
Electronic structure analysis for band structures, DOS, and VASP integration

Casos de Uso

Automating high-throughput generation and format conversion of crystal structures
Setting up and analyzing input/output sets for computational codes like VASP, Gaussian, and Quantum ESPRESSO
Programmatically querying the Materials Project database for material properties and entries

Acerca de

Características Principales

Advanced symmetry analysis, space group identification, and coordinate environment mapping
Thermodynamic stability analysis and phase diagram construction
81 GitHub stars
Comprehensive crystal structure and molecular manipulation and transformation
Seamless conversion between 100+ materials science file formats like CIF and POSCAR
Electronic structure analysis for band structures, DOS, and VASP integration

Casos de Uso

Automating high-throughput generation and format conversion of crystal structures
Setting up and analyzing input/output sets for computational codes like VASP, Gaussian, and Quantum ESPRESSO
Programmatically querying the Materials Project database for material properties and entries